N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 534323
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)NC(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C18H21N5O3/c24-17-10-13-9-14(3-4-16(13)21-17)20-18(25)22-6-2-8-26-15(11-22)12-23-7-1-5-19-23/h1,3-5,7,9,15H,2,6,8,10-12H2,(H,20,25)(H,21,24)
• InChIKey: CJDHZPIBZUXGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(2-oxo-1,3-dihydroindol-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(2-oxo-2,3-dihydro-1H-indol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.971412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55424553
• LogD (pH = 7.4): 0.55437165
• Log P: 0.55437446
• 摩尔折射率: 109.5205 cm^3
• 极化性: 36.11161 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.62
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3